Chemoinformatics : concepts, methods, and tools for drug discovery / edited by Jurgen Bajorath. -- (Methods in molecular biology ; v. 275). -- Humana Press, 2004

Contents

索书号：58.17/M592/v.275

1. Molecular Similarity Measures  1

2. Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data  51

3. A Web-Based Chemoinformatics System for Drug Discovery  65

4. Application of Chemoinformatics to High throughput Screening: Practical Considerations  85

5. Strategies for the Identification and Generation of Informative Compound Sets  111

6. Methods for Applying the Quantitative Structure-Activity Relationship Paradigm  131

7. 3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR Studies  214

8. Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area  261

9. Cell-Based Partitioning  279

10. Partitioning in Binary-Transformed Chemical Descriptor Spaces  291

11. Comparison of Methods Based on Diversity and Similarity for Molecular Selection and the Analysis of Drug Discovery Data  301

12. Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods  317

13. Designing Combinatorial Libraries Optimized on Multiple Objectives  335

14. Approaches to Target Class Combinatorial Library Design  355

15. Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design  379

16. Genetic Algorithms for Classification of Olfactory Stimulants  399

17. How to Describe Chirality and Conformational flexibiligy  427

18. Novel Scoring Methods in Virtual Ligand Screening  439

19. Prediction of Drug-like Molecular Properties: Modeling Cytochrome P450 Interactions  449